UCSF

ZINC04217480

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 48 No

Popular Name: Bisibuthiamine (JAN); Sulbutiamine (INN) Bisibuthiamine (JAN); Sulbutiami…

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CAS Number: 3286-46-2

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.44 0.56 -27.14 4 14 0 197 702.904 19 ↓
Lo Low (pH 4.5-6) 2.44 0.76 -47.25 5 14 1 198 703.912 19 ↓
Lo Low (pH 4.5-6) 2.44 0.68 -58.38 5 14 1 198 703.912 19 ↓
Lo Low (pH 4.5-6) 2.44 0.68 -55.25 5 14 1 198 703.912 19 ↓
Lo Low (pH 4.5-6) 2.44 0.67 -56.55 5 14 1 198 703.912 19 ↓
Lo Low (pH 4.5-6) 2.44 0.87 -89.31 6 14 2 199 704.92 19 ↓
Lo Low (pH 4.5-6) 2.44 0.79 -97.62 6 14 2 199 704.92 19 ↓
Lo Low (pH 4.5-6) 2.44 0.86 -90.75 6 14 2 199 704.92 19 ↓
Lo Low (pH 4.5-6) 2.44 0.78 -98.76 6 14 2 199 704.92 19 ↓

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0452926A2; EP0452926B1; EP0725776A1; EP0725776B1; EP0834316A1; EP0929303A2; EP0994867A1; US5100906; US5236942; US5331002; US5668117; US5863925; US6096742; US6117855; WO1995001096A1; WO1995031194A1; WO1998015277A2; WO1999001444A1 IBM Patent Data

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Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.